GENERAL INFO

Title: prosulfocarb_CONF151_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369286
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H21NOS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1074.59155595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1899 1.2814 4.5651 4.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2745 -110.2985 -115.2435 -2.9056 -3.9639 -3.3511

JOB |

Energies

Energy Value Units
SCF Done: -1074.59155595 Eh
Zero-point correction 0.326690 Eh
Thermal correction to Energy 0.344833 Eh
Thermal correction to Enthalpy 0.345777 Eh
Thermal correction to Gibbs Free Energy 0.279504 Eh
Sum of electronic and zero-point Energies -1074.264866 Eh
Sum of electronic and thermal Energies -1074.246723 Eh
Sum of electronic and thermal Enthalpies -1074.245779 Eh
Sum of electronic and thermal Free Energies -1074.312052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1899 1.2814 4.5651 4.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2745 -110.2985 -115.2435 -2.9056 -3.9639 -3.3511

JOB |

Energies

Energy Value Units
SCF Done: -1074.59155595 Eh

Energy Value Units
HF -1074.591556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1899 1.2814 4.5651 4.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2745 -110.2985 -115.2435 -2.9056 -3.9639 -3.3511

JOB |

Energies

Energy Value Units
SCF Done: -1074.59155595 Eh

Energy Value Units
HF -1074.591556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1899 1.2814 4.5651 4.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2745 -110.2985 -115.2435 -2.9056 -3.9639 -3.3511

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1074.64146748 Eh

Energy Value Units
HF -1074.6414675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1712 1.2263 4.5327 4.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2232 -110.1462 -114.9694 -2.8472 -4.0466 -3.3355

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